2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid

C23H29NO4 — CID 170344591

IUPAC2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1O
InChIInChI=1S/C23H29NO4/c1-3-4-5-6-7-8-9-17-11-12-18(15-21(17)25)22(26)24-20-13-10-16(2)14-19(20)23(27)28/h10-15,25H,3-9H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyXQLHTARLTOQKLP-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.55
Rot. Bonds10

About 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid

2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid (PubChem CID 170344591) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid
PubChem CID170344591
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1O
InChIInChI=1S/C23H29NO4/c1-3-4-5-6-7-8-9-17-11-12-18(15-21(17)25)22(26)24-20-13-10-16(2)14-19(20)23(27)28/h10-15,25H,3-9H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyXQLHTARLTOQKLP-UHFFFAOYSA-N
XLogP5.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid
CID 170344781
3-hydroxy-4-undecylbenzoic acid
CID 101311225
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371
2-[(3-hydroxybenzoyl)amino]-5-methylbenzoic acid
CID 24700759
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid
CID 107812978
5-methyl-2-(pyridine-4-carbonylamino)benzoic acid
CID 24701556
5-methyl-2-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
CID 24702059
5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzoic acid
CID 106752492
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methylbenzoic acid
CID 62515827

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid (CID 170344591) is 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid is CCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1O.
What is the InChIKey of 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid?
The InChIKey is XQLHTARLTOQKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-3-4-5-6-7-8-9-17-11-12-18(15-21(17)25)22(26)24-20-13-10-16(2)14-19(20)23(27)28/h10-15,25H,3-9H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid?
2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid has a molecular weight of 383.49 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 170344591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).